hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate

C33H20N8Na6O21S6 — CID 11029624

IUPAChexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate
SMILES[H]/N=C1\C(S(=O)(=O)[O-])=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(NC(=O)Nc2ccc(NNC3=C4C(=O)C=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])/C3=N/[H])c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H26N8O21S6.6Na/c34-29-25(67(57,58)59)7-13-5-17(63(45,46)47)11-21(42)27(13)31(29)40-38-19-3-1-15(9-23(19)65(51,52)53)36-33(44)37-16-2-4-20(24(10-16)66(54,55)56)39-41-32-28-14(8-26(30(32)35)68(60,61)62)6-18(12-22(28)43)64(48,49)50;;;;;;/h1-12,34-35,38-41H,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6/b34-29-,35-30+;;;;;;
InChIKeyAHCBFNATYRAQLE-VYSXKFTCSA-H
MW1194.90 g/mol
LogP-19.69
Rot. Bonds14

About hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate

hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate (PubChem CID 11029624) has the molecular formula C33H20N8Na6O21S6 and a molecular weight of 1194.90 g/mol. Its IUPAC name is hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namehexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate
PubChem CID11029624
Molecular FormulaC33H20N8Na6O21S6
Molecular Weight1194.90 g/mol
Exact Mass1193.85
IUPAC Namehexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate
SMILES[H]/N=C1\C(S(=O)(=O)[O-])=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(NC(=O)Nc2ccc(NNC3=C4C(=O)C=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])/C3=N/[H])c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H26N8O21S6.6Na/c34-29-25(67(57,58)59)7-13-5-17(63(45,46)47)11-21(42)27(13)31(29)40-38-19-3-1-15(9-23(19)65(51,52)53)36-33(44)37-16-2-4-20(24(10-16)66(54,55)56)39-41-32-28-14(8-26(30(32)35)68(60,61)62)6-18(12-22(28)43)64(48,49)50;;;;;;/h1-12,34-35,38-41H,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6/b34-29-,35-30+;;;;;;
InChIKeyAHCBFNATYRAQLE-VYSXKFTCSA-H
XLogP-19.69
TPSA514.29 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.90
LogP ≤ 5-19.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrasodium;(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 90475253
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
CID 21053612
tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 161310977
tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
CID 163914279
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
CID 87937963
CID 87937963
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate
CID 88801882

Frequently Asked Questions

What is the IUPAC name of hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate?
The IUPAC name of hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate (CID 11029624) is hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate.
What is the SMILES notation for hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate?
The canonical SMILES for hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate is [H]/N=C1\C(S(=O)(=O)[O-])=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(NC(=O)Nc2ccc(NNC3=C4C(=O)C=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])/C3=N/[H])c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate?
The InChIKey is AHCBFNATYRAQLE-VYSXKFTCSA-H. The full InChI is InChI=1S/C33H26N8O21S6.6Na/c34-29-25(67(57,58)59)7-13-5-17(63(45,46)47)11-21(42)27(13)31(29)40-38-19-3-1-15(9-23(19)65(51,52)53)36-33(44)37-16-2-4-20(24(10-16)66(54,55)56)39-41-32-28-14(8-26(30(32)35)68(60,61)62)6-18(12-22(28)43)64(48,49)50;;;;;;/h1-12,34-35,38-41H,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6/b34-29-,35-30+;;;;;;.
What are the key properties of hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate?
hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate has a molecular weight of 1194.90 g/mol, XLogP of -19.69, 14 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;3-imino-4-[2-[4-[[4-[2-(2-imino-8-oxo-3,6-disulfonatonaphthalen-1-yl)hydrazinyl]-3-sulfonatophenyl]carbamoylamino]-2-sulfonatophenyl]hydrazinyl]-5-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 11029624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).